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MMsINC code: MMs00838669

Type: Ionized
Formula: C₁₆H₁₇N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)NC1CCCC1

InChI:

InChI=1/C16H18N2O3/c19-14(17-10-5-1-2-6-10)9-12-11-7-3-4-8-13(11)18-15(12)16(20)21/h3-4,7-8,10,18H,1-2,5-6,9H2,(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4708 kcal/mol

Physical Properties
Molecular Weight: 285.323 g/mol	logS: -3.22107	SlogP: 1.13267	Reactive groups: 0

Topological Properties
Globularity: 0.0766702	Sterimol/B1: 2.81613	Sterimol/B2: 3.42304	Sterimol/B3: 4.00242
Sterimol/B4: 6.72858	Sterimol/L: 14.9812

Surface and Volume Properties
Accessible surface: 494.473	Positive charged surface: 302.032	Negative charged surface: 187.741	Volume: 270.5
Hydrophobic surface: 381.53	Hydrophilic surface: 112.943

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00838668
CHEMDIV-ZINC00201629